Materials Data on CsTmCoS3 by Materials Project

doi:10.17188/1272217

Title: Materials Data on CsTmCoS3 by Materials Project

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Abstract

CsTmCoS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.81 Å. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.70 Å) and four longer (2.71 Å) Tm–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and edges with four equivalent TmS6 octahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Co2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Co2+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-561722

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CsTmCoS3; Co-Cs-S-Tm

OSTI Identifier:: 1272217

DOI:: https://doi.org/10.17188/1272217

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                    The Materials Project. Materials Data on CsTmCoS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272217.

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                    The Materials Project. Materials Data on CsTmCoS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272217

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                    The Materials Project. 2020.  
"Materials Data on CsTmCoS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272217.  https://www.osti.gov/servlets/purl/1272217. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1272217,

  title        = {Materials Data on CsTmCoS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTmCoS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.81 Å. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.70 Å) and four longer (2.71 Å) Tm–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and edges with four equivalent TmS6 octahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Co2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Co2+ atoms.},

  doi          = {10.17188/1272217},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272217

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